8IVY

Beta-Glucosidase BglA mutant E166Q in complex with glucose

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	91.558, 56.022, 98.515
Unit cell angles	90.00, 102.19, 90.00

Refinement procedure

Resolution	32.470 - 1.950
R-factor	0.1764
Rwork	0.175
R-free	0.20910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.666
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.950	5.290	1.950
Rmerge	0.152	0.082	0.681
Rmeas	0.164	0.089	0.738
Rpim	0.063	0.034	0.281
Total number of observations	473940
Number of reflections	70930	3661	3501
<I/σ(I)>	4.2
Completeness [%]	99.2	98.1	99.7
Redundancy	6.7	6.5	6.7
CC(1/2)	0.987	0.994	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	0.1 M Bis-Tris, pH 6.5, 0.2 M Magnesium chloride hexahydrate, 20% PEG 3350